1,3,8-Trimethylnaphthalene

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  • Identifiers

    CAS number
    17057-91-9

    Molecular formula
    C13H14

    SMILES
    CC1=C2C(=CC(=CC2=CC=C1)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 60.18%
    Floral 49.95%
    Animal 43.17%
    Leathery 41.91%
    Green 35.96%
    Phenolic 35.37%
    Dry 32.95%
    Earthy 32.74%
    Spicy 30.02%
    Tobacco 30.0%

     

    Flavor
    Plastic 29.98%
    Phenolic 25.81%
    Medicinal 24.1%
    Leather 23.32%
    Flat 22.15%
    Fecal 21.97%
    Naphthyl 21.84%
    Camphor 21.79%
    Guaiacol 21.41%
    Very strong 20.71%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    7.94 (neutral)

    Molecular weight
    170.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    290°C

    Flash point

    • 118.8 ˚C est.

  • Synonyms

    • 1,3,8-TRIMETHYLNAPHTHALENE
    • 17057-91-9
    • Naphthalene, 1,3,8-trimethyl-
    • X3MOE579W5
    • RefChem:1052657
    • 241-121-0
    • 2,4,5-Trimethylnaphthalene
    • Trimethylnaphthalene
    • Naphthalene, trimethyl-
    • MFCD01321196
    • 28652-77-9
    • Naphthalene,1,3,8-trimethyl-
    • UNII-X3MOE579W5
    • 1,3,8-trimethyl-naphthalene
    • EINECS 241-121-0
    • TRIMETHYL NAPHTHALENE
    • SCHEMBL598921
    • SCHEMBL5255578
    • DTXSID001358991
    • AKOS022181083
    • CS-0336882
    • NS00054260
    • T1712
    • D92510
    • Q27293511
    • 17057-91-9

  • Applications

    1,3,8-Trimethylnaphthalene (CAS 17057-91-9) is a non-polar, rigid aryl hydrocarbon that functions primarily as a synthetic building block in the chemical industry. It is commonly evaluated as an intermediate or precursor in fragrance chemistry, used to construct aroma compounds and, where applicable, as a fragrance fixative in perfumery formulations. In industrial manufacturing, it serves as a building block for specialty organic materials, including dyes and advanced polymers, where its multi-substituted naphthalene core can contribute specific physicochemical properties. In analytical and process contexts, it may be used as a reference material or internal standard for GC/HPLC analyses of aromatic hydrocarbons. In materials science and electronics research, it is occasionally explored as a precursor for liquid-crystal or organic-semiconductor formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1519.5
    methanol 1321.26
    isopropanol 836.35
    water 0.23
    ethyl acetate 4475.28
    n-propanol 1324.55
    acetone 5224.63
    n-butanol 1323.2
    acetonitrile 3659.82
    DMF 4153.98
    toluene 4980.49
    isobutanol 851.78
    1,4-dioxane 11756.6
    methyl acetate 3341.23
    THF 17344.51
    2-butanone 3694.19
    n-pentanol 851.22
    sec-butanol 729.27
    n-hexane 2502.35
    ethylene glycol 65.93
    NMP 3224.12
    cyclohexane 3620.43
    DMSO 1836.79
    n-butyl acetate 6829.67
    n-octanol 909.18
    chloroform 5753.28
    n-propyl acetate 2528.59
    acetic acid 619.89
    dichloromethane 8580.57
    cyclohexanone 7310.62
    propylene glycol 72.29
    isopropyl acetate 1985.79
    DMAc 1564.78
    2-ethoxyethanol 884.97
    isopentanol 872.22
    n-heptane 3089.99
    ethyl formate 2549.34
    1,2-dichloroethane 6949.38
    n-hexanol 2841.64
    2-methoxyethanol 1502.37
    isobutyl acetate 1415.79
    tetrachloromethane 1445.16
    n-pentyl acetate 1905.83
    transcutol 1890.21
    n-heptanol 841.7
    ethylbenzene 1833.4
    MIBK 1743.22
    2-propoxyethanol 2961.13
    tert-butanol 946.1
    MTBE 2427.57
    2-butoxyethanol 910.55
    propionic acid 639.89
    o-xylene 1598.71
    formic acid 92.84
    diethyl ether 8317.3
    m-xylene 2390.44
    p-xylene 2015.91
    chlorobenzene 3154.67
    dimethyl carbonate 1166.76
    n-octane 791.51
    formamide 302.0
    cyclopentanone 7646.35
    2-pentanone 4280.81
    anisole 2304.91
    cyclopentyl methyl ether 8459.12
    gamma-butyrolactone 6626.34
    1-methoxy-2-propanol 993.77
    pyridine 6144.41
    3-pentanone 3369.61
    furfural 2510.91
    n-dodecane 383.8
    diethylene glycol 663.47
    diisopropyl ether 1678.12
    tert-amyl alcohol 672.34
    acetylacetone 2828.41
    n-hexadecane 467.34
    acetophenone 1214.21
    methyl propionate 3082.48
    isopentyl acetate 3499.64
    trichloroethylene 6897.03
    n-nonanol 793.79
    cyclohexanol 1871.15
    benzyl alcohol 737.8
    2-ethylhexanol 2073.75
    isooctanol 613.58
    dipropyl ether 7329.64
    1,2-dichlorobenzene 1794.13
    ethyl lactate 355.11
    propylene carbonate 2450.55
    n-methylformamide 1779.41
    2-pentanol 892.07
    n-pentane 1659.14
    1-propoxy-2-propanol 1981.41
    1-methoxy-2-propyl acetate 2356.49
    2-(2-methoxypropoxy) propanol 513.03
    mesitylene 1275.04
    ε-caprolactone 4458.65
    p-cymene 1275.3
    epichlorohydrin 7387.72
    1,1,1-trichloroethane 4081.56
    2-aminoethanol 175.15
    morpholine-4-carbaldehyde 3616.92
    sulfolane 3362.01
    2,2,4-trimethylpentane 322.77
    2-methyltetrahydrofuran 9940.26
    n-hexyl acetate 2501.48
    isooctane 330.48
    2-(2-butoxyethoxy)ethanol 859.76
    sec-butyl acetate 1270.54
    tert-butyl acetate 1696.89
    decalin 900.42
    glycerin 74.41
    diglyme 2436.31
    acrylic acid 405.44
    isopropyl myristate 902.62
    n-butyric acid 1314.91
    acetyl acetate 1596.11
    di(2-ethylhexyl) phthalate 373.06
    ethyl propionate 2110.3
    nitromethane 2255.3
    1,2-diethoxyethane 4318.13
    benzonitrile 1657.82
    trioctyl phosphate 403.68
    1-bromopropane 5318.79
    gamma-valerolactone 6145.08
    n-decanol 609.53
    triethyl phosphate 633.66
    4-methyl-2-pentanol 452.8
    propionitrile 2881.46
    vinylene carbonate 2145.19
    1,1,2-trichlorotrifluoroethane 835.64
    DMS 1393.46
    cumene 951.87
    2-octanol 626.3
    2-hexanone 2606.35
    octyl acetate 1114.87
    limonene 2300.58
    1,2-dimethoxyethane 4196.19
    ethyl orthosilicate 703.6
    tributyl phosphate 501.18
    diacetone alcohol 883.84
    N,N-dimethylaniline 1229.93
    acrylonitrile 2494.81
    aniline 1745.23
    1,3-propanediol 404.43
    bromobenzene 3955.82
    dibromomethane 6426.83
    1,1,2,2-tetrachloroethane 3896.88
    2-methyl-cyclohexyl acetate 1380.28
    tetrabutyl urea 712.65
    diisobutyl methanol 805.82
    2-phenylethanol 1301.3
    styrene 2193.55
    dioctyl adipate 822.35
    dimethyl sulfate 916.18
    ethyl butyrate 3415.15
    methyl lactate 320.19
    butyl lactate 516.89
    diethyl carbonate 1389.69
    propanediol butyl ether 390.27
    triethyl orthoformate 1557.17
    p-tert-butyltoluene 1120.42
    methyl 4-tert-butylbenzoate 759.94
    morpholine 9402.26
    tert-butylamine 903.87
    n-dodecanol 488.47
    dimethoxymethane 5488.26
    ethylene carbonate 2370.26
    cyrene 472.35
    2-ethoxyethyl acetate 1965.85
    2-ethylhexyl acetate 3386.22
    1,2,4-trichlorobenzene 1553.08
    4-methylpyridine 5428.89
    dibutyl ether 3304.86
    2,6-dimethyl-4-heptanol 805.82
    DEF 3819.44
    dimethyl isosorbide 1624.77
    tetrachloroethylene 2906.67
    eugenol 548.09
    triacetin 801.62
    span 80 534.77
    1,4-butanediol 165.69
    1,1-dichloroethane 5011.72
    2-methyl-1-pentanol 651.69
    methyl formate 1967.17
    2-methyl-1-butanol 811.97
    n-decane 763.86
    butyronitrile 3440.37
    3,7-dimethyl-1-octanol 736.95
    1-chlorooctane 1674.26
    1-chlorotetradecane 620.54
    n-nonane 898.47
    undecane 524.26
    tert-butylcyclohexane 675.66
    cyclooctane 1497.69
    cyclopentanol 1891.91
    tetrahydropyran 13905.5
    tert-amyl methyl ether 1794.69
    2,5,8-trioxanonane 1134.95
    1-hexene 3967.13
    2-isopropoxyethanol 645.18
    2,2,2-trifluoroethanol 164.32
    methyl butyrate 2628.97

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction